期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 43, 页码 11995-12012出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9037123
关键词
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资金
- Danish Natural Science Research Council
- Carlsberg foundation
- Danish Center for Scientific Computing
- COST [CM0805]
The performance of the six second order linear response methods RPA(D), SOPPA, SOPPA(CCSD), CIS(D), CC2, and CCSD, which include either noniterative or iterative doubles contributions, has been studied in calculations of vertical excitation energies. The benchmark set consisted of 39 valence and 76 Rydberg states of benzene and five polycyclic aromatic hydrocarbons. As reference values we have used the results of the corresponding calculations with the third order method CCSDR(3), which includes noniterative triples contributions. In addition we have also carried out equivalent calculations at the level of the random phase approximation as well as with the configuration interaction singles and multireference configuration interaction singles and doubles methods.
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